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Related Concept Videos

G Protein-coupled Receptors01:15

G Protein-coupled Receptors

12.5K
G Protein-Coupled Receptors or GPCRs are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to sensory stimuli such as light, odors, hormones, cytokines, or neurotransmitters.
GPCRs are also called heptahelical, 7TM, or serpentine receptors, and consist of seven (H1-H7) transmembrane alpha-helices that span the bilayer to form a cylindrical core. The transmembrane helices are connected by three extracellular loops and three...
12.5K
Transducer Mechanism: G Protein–Coupled Receptors01:30

Transducer Mechanism: G Protein–Coupled Receptors

2.1K
G Protein–Coupled Receptors (GPCRs) are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to various stimuli. GPCRs regulate critical physiological pathways and are excellent drug targets for treating diseases such as diabetes, cancer, obesity, depression, or Alzheimer's. Nearly 35% of approved drugs implement their therapeutic effects by selectively interacting with specific GPCRs.
GPCRs are also called heptahelical,...
2.1K
Ligand Binding Sites02:40

Ligand Binding Sites

13.0K
Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
13.0K
GPCR Desensitization01:12

GPCR Desensitization

6.2K
G protein-coupled receptor (GPCR) signaling plays a crucial role in cell functioning. GPCR desensitization is an equally essential process. It allows cells to respond to changing environments and regain sensitivity to new stimuli while preventing unnecessary stimulation when no longer needed. Prolonged exposure to stimuli leads to GPCR desensitization. It involves blocking the receptors from binding and activating additional G proteins. This inhibits activation of downstream effectors, thereby...
6.2K
G-protein Coupled Receptors01:21

G-protein Coupled Receptors

120.7K
G-protein coupled receptors are ligand binding receptors that indirectly affect changes in the cell. The actual receptor is a single polypeptide that transverses the cell membrane seven times creating intracellular and extracellular loops. The extracellular loops create a ligand specific pocket which binds to neurotransmitters or hormones. The intracellular loops holds onto the G-protein.
120.7K
Conserved Binding Sites01:49

Conserved Binding Sites

4.3K
Many proteins’ biological role depends on their interactions with their ligands, small molecules that bind to specific locations on the protein known as ligand-binding sites. Ligand-binding sites are often conserved among homologous proteins as these sites are critical for protein function.
Binding sites are often located in large pockets, and if their location on a protein’s surface is unknown, it can be predicted using various approaches. The energetic method computationally...
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Related Experiment Video

Updated: Aug 8, 2025

Parallel Interrogation of β-Arrestin2 Recruitment for Ligand Screening on a GPCR-Wide Scale using PRESTO-Tango Assay
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Parallel Interrogation of β-Arrestin2 Recruitment for Ligand Screening on a GPCR-Wide Scale using PRESTO-Tango Assay

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Application of computational methods for class A GPCR Ligand discovery.

Gregory L Szwabowski1, Daniel L Baker1, Abby L Parrill1

  • 1Department of Chemistry, The University of Memphis, Memphis, TN, 38152, USA.

Journal of Molecular Graphics & Modelling
|February 25, 2023
PubMed
Summary

Computational methods accelerate the discovery of novel drug precursors targeting G protein-coupled receptors (GPCRs). This review details computational strategies for identifying class A GPCR ligands, overcoming structural and functional challenges.

Keywords:
Computer-aided drug designDockingFragment-based drug designGPCRHomology modelingLigand discoveryLoop modelingPharmacophore modelingSimilarity searchingVirtual screening

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A "Dual-Addition" Calcium Fluorescence Assay for the High-Throughput Screening of Recombinant G Protein-Coupled Receptors
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A "Dual-Addition" Calcium Fluorescence Assay for the High-Throughput Screening of Recombinant G Protein-Coupled Receptors

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Genetically-encoded Molecular Probes to Study G Protein-coupled Receptors
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Genetically-encoded Molecular Probes to Study G Protein-coupled Receptors

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Related Experiment Videos

Last Updated: Aug 8, 2025

Parallel Interrogation of β-Arrestin2 Recruitment for Ligand Screening on a GPCR-Wide Scale using PRESTO-Tango Assay
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Parallel Interrogation of β-Arrestin2 Recruitment for Ligand Screening on a GPCR-Wide Scale using PRESTO-Tango Assay

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A "Dual-Addition" Calcium Fluorescence Assay for the High-Throughput Screening of Recombinant G Protein-Coupled Receptors
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Genetically-encoded Molecular Probes to Study G Protein-coupled Receptors
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Genetically-encoded Molecular Probes to Study G Protein-coupled Receptors

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Area of Science:

  • Biochemistry and Pharmacology
  • Computational Biology and Cheminformatics

Background:

  • G protein-coupled receptors (GPCRs) are crucial cell signaling proteins and major drug targets, particularly Class A GPCRs.
  • Significant challenges in GPCR ligand discovery include a lack of experimentally determined structures and unknown ligands for many receptors.
  • Understanding GPCR structure-function relationships is vital for developing new therapeutics.

Approach:

  • This review focuses on computational techniques for GPCR ligand discovery, including structure prediction and ligand identification.
  • It summarizes ligand-based and structure-based computational methods for identifying potential GPCR drug precursors.
  • The review also covers workflows for generating and refining computational hit lists.

Key Points:

  • Computational approaches are increasingly vital for identifying GPCR ligands, complementing experimental screening.
  • Predicting GPCR structures and identifying ligands computationally addresses key discovery challenges.
  • Successful workflows integrate various computational methods for hit generation and optimization.

Conclusions:

  • Computational strategies offer powerful tools to overcome hurdles in discovering novel GPCR ligands.
  • This review provides a comprehensive overview of computational techniques and their applications in GPCR drug discovery.
  • Advancements in computational methods are essential for exploring GPCRs' biochemical, cellular, and physiological roles.